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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-5181.752841
Energy at 298.15K 
HF Energy-5181.610398
Nuclear repulsion energy350.734036
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3180 3024 1.47      
2 A1 1473 1401 0.27      
3 A1 584 555 4.48      
4 A1 174 165 0.09      
5 A2 1151 1094 0.00      
6 B1 3275 3114 2.79      
7 B1 846 805 4.50      
8 B2 1260 1198 88.27      
9 B2 642 611 100.51      

Unscaled Zero Point Vibrational Energy (zpe) 6291.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5983.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31+G**
ABC
0.86429 0.04064 0.03911

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.946
H2 -0.901 0.000 1.547
H3 0.901 0.000 1.547
Br4 0.000 1.618 -0.125
Br5 0.000 -1.618 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08301.08301.94031.9403
H21.08301.80202.49492.4949
H31.08301.80202.49492.4949
Br41.94032.49492.49493.2358
Br51.94032.49492.49493.2358

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.603 H2 C1 Br4 107.834
H2 C1 Br5 107.834 H3 C1 Br4 107.834
H3 C1 Br5 107.834 Br4 C1 Br5 112.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability